methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate

• ChemBase ID: 182182
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C1(=CC(OC(=O)Nc2ccccc2)CC(C1C(=O)OC)CCCCC)C
• Canonical SMILES: CCCCCC1CC(OC(=O)Nc2ccccc2)C=C(C1C(=O)OC)C
• InChI: InChI=1S/C21H29NO4/c1-4-5-7-10-16-14-18(13-15(2)19(16)20(23)25-3)26-21(24)22-17-11-8-6-9-12-17/h6,8-9,11-13,16,18-19H,4-5,7,10,14H2,1-3H3,(H,22,24)
• InChIKey: LXYPHJSHOAJKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate

Database IDs

• PubChem SID: 164238092
• PubChem CID: 3840580

CALCULATED PROPERTIES

• Acid pKa: 13.020049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.100797
• LogD (pH = 7.4): 5.100796
• Log P: 5.100797
• Molar Refractivity: 102.765 cm^3
• Polarizability: 39.633713 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds